ChemSpider 2D Image | Methyl 4-pentenoate | C6H10O2

Methyl 4-pentenoate

  • Molecular FormulaC6H10O2
  • Average mass114.142 Da
  • Monoisotopic mass114.068077 Da
  • ChemSpider ID473281

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1098593 [Beilstein]
1U3VO1 [WLN]
4-Penténoate de méthyle [French] [ACD/IUPAC Name]
4-Pentenoic acid methyl ester
4-Pentenoic acid, methyl ester [ACD/Index Name]
818-57-5 [RN]
Methyl 4-pentenoate [ACD/IUPAC Name]
Methyl pent-4-enoate [ACD/IUPAC Name]
Methyl-4-pentenoat [German] [ACD/IUPAC Name]
Pent-4-enoic acid methyl ester [ACD/IUPAC Name]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G48IPZ8O71 [DBID]
49661_FLUKA [DBID]
UNII:G48IPZ8O71 [DBID]
UNII-G48IPZ8O71 [DBID]
ZERO/008230 [DBID]
ZINC02522343 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 96.2±9.0 °C at 760 mmHg
Vapour Pressure: 44.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.6±3.0 kJ/mol
Flash Point: 19.6±14.5 °C
Index of Refraction: 1.411
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.57
ACD/KOC (pH 5.5): 175.33
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.57
ACD/KOC (pH 7.4): 175.33
Polar Surface Area: 26 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 126.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  124.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3649
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4401.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-004  atm-m3/mole
   Group Method:   1.04E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.392E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -1.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8674
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0871  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9120  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8341
   Biowin6 (MITI Non-Linear Model):   0.9334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7598
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.61E+003 Pa (12.1 mm Hg)
  Log Koa (Koawin est  ): 3.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-009 
       Octanol/air (Koa) model:  1.01E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-008 
       Mackay model           :  1.49E-007 
       Octanol/air (Koa) model:  8.06E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0226 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.580 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.08E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.85
      Log Koc:  1.339 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.145E-002  L/mol-sec
  Kb Half-Life at pH 8:     155.913  days   
  Kb Half-Life at pH 7:       4.269  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.617 (BCF = 4.137)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.000104 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.105  hours
    Half-Life from Model Lake :      167.1  hours   (6.962 days)

 Removal In Wastewater Treatment:
    Total removal:               7.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                5.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.53            6.54         1000       
   Water     36.6            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0993          3.24e+003    0          
     Persistence Time: 290 hr

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